69713782
  -OEChem-05122415182D

 34 35  0     0  0  0  0  0  0999 V2000
    6.3981    1.8450    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69713782

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
365

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMQAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHwAACAAADQzBmAQywIMAAgCIAiVSUACCAAAhIgAIiAAIbMgIJiLAkZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-fluoro-4-hydroxy-1-isopentyl-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-fluoro-4-hydroxy-1-(3-methylbutyl)-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-fluoro-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-fluoro-4-hydroxy-1-(3-methylbutyl)quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-fluoranyl-1-(3-methylbutyl)-4-oxidanyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-fluoro-4-hydroxy-1-isoamyl-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16FNO2/c1-9(2)7-8-16-11-6-4-3-5-10(11)13(17)12(15)14(16)18/h3-6,9,17H,7-8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HGIYDJHHCSQTSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
249.11650692

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16FNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
249.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)F)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCN1C2=CC=CC=C2C(=C(C1=O)F)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.11650692

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  16  8
12  15  8
13  15  8
14  17  8
16  18  8
17  18  8
4  12  8
4  8  8
8  11  8
8  14  8

$$$$